2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid

C17H21F3N2O5S — CID 68868994

IUPAC2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)CC(=O)O)ccc2n1CCOC(F)(F)F
InChIInChI=1S/C17H21F3N2O5S/c1-16(2,3)9-14-21-12-8-11(28(25,26)10-15(23)24)4-5-13(12)22(14)6-7-27-17(18,19)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,23,24)
InChIKeyVGWTZEWJMWQYLZ-UHFFFAOYSA-N
MW422.43 g/mol
LogP3.02
Rot. Bonds7

About 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid

2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid (PubChem CID 68868994) has the molecular formula C17H21F3N2O5S and a molecular weight of 422.43 g/mol. Its IUPAC name is 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid.

Molecular Properties

Compound Name2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid
PubChem CID68868994
Molecular FormulaC17H21F3N2O5S
Molecular Weight422.43 g/mol
Exact Mass422.11
IUPAC Name2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid
SMILESCC(C)(C)Cc1nc2cc(S(=O)(=O)CC(=O)O)ccc2n1CCOC(F)(F)F
InChIInChI=1S/C17H21F3N2O5S/c1-16(2,3)9-14-21-12-8-11(28(25,26)10-15(23)24)4-5-13(12)22(14)6-7-27-17(18,19)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,23,24)
InChIKeyVGWTZEWJMWQYLZ-UHFFFAOYSA-N
XLogP3.02
TPSA98.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.43
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid?
The IUPAC name of 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid (CID 68868994) is 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid.
What is the SMILES notation for 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid?
The canonical SMILES for 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid is CC(C)(C)Cc1nc2cc(S(=O)(=O)CC(=O)O)ccc2n1CCOC(F)(F)F.
What is the InChIKey of 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid?
The InChIKey is VGWTZEWJMWQYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N2O5S/c1-16(2,3)9-14-21-12-8-11(28(25,26)10-15(23)24)4-5-13(12)22(14)6-7-27-17(18,19)20/h4-5,8H,6-7,9-10H2,1-3H3,(H,23,24).
What are the key properties of 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid?
2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid has a molecular weight of 422.43 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-dimethylpropyl)-1-[2-(trifluoromethoxy)ethyl]benzimidazol-5-yl]sulfonylacetic acid is sourced from PubChem (CID 68868994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).